Stacking fault energy in FCC plutonium with multiple reference states in the modified embedded atom method

Valone, Steven M.; Baskes, M. I.; Rudin, Sven P.

doi:10.1016/j.jnucmat.2011.12.014

Cited by 12 publications

(1 citation statement)

References 21 publications

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“…In an important series of papers, Baskes and collaborators [24][25][26] used an extension of the highlysuccessful embedded-atom method (EAM) [27,28], the modified as MEAM which includes explicitly angular terms and can describe more complex crystal structures [20]. With this method, they described many arXiv:1303.3322v1 [cond-mat.str-el] 14 Mar 2013 structural properties of elemental Pu at finite temperature [24].…”

Section: Introductionmentioning

confidence: 99%

Temperature-dependent electronic structures, atomistic modelling and the negative thermal expansion ofδPu

Yin

Deng

Basu

et al. 2014

Philosophical Magazine Letters

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We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the δ and ε phases of elemental plutonium. The aim of this temperature-dependent parameterization is to mimic the different magnitudes of correlation strength of the Pu 5f electrons at different temperatures. Compared to previous temperature independent parameterization, our approach captures the negative thermal expansion and temperature dependence of the bulk moduli in the δ-phase. We trace this improvement to a strong softening of phonons near the zone boundary and an increase of the flike partial density and anharmonic effects induced by the temperature-dependent parameterization upon increasing temperature. Our study suggests it is important to include temperature-dependent parameterization in classical force field methods to simulate complex materials such as Pu.

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